[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid

C17H22N4O4 — CID 68598287

IUPAC[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C17H22N4O4/c22-14-3-1-11-2-4-15(23)21-13(10-20(14)16(11)21)9-19-7-5-12(6-8-19)18-17(24)25/h2,4,12-13,18H,1,3,5-10H2,(H,24,25)/t13-/m1/s1
InChIKeyFMTGRNXAPNPLRW-CYBMUJFWSA-N
MW346.39 g/mol
LogP0.41
Rot. Bonds3

About [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid

[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid (PubChem CID 68598287) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
PubChem CID68598287
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C17H22N4O4/c22-14-3-1-11-2-4-15(23)21-13(10-20(14)16(11)21)9-19-7-5-12(6-8-19)18-17(24)25/h2,4,12-13,18H,1,3,5-10H2,(H,24,25)/t13-/m1/s1
InChIKeyFMTGRNXAPNPLRW-CYBMUJFWSA-N
XLogP0.41
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid (CID 68598287) is [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1.
What is the InChIKey of [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid?
The InChIKey is FMTGRNXAPNPLRW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-14-3-1-11-2-4-15(23)21-13(10-20(14)16(11)21)9-19-7-5-12(6-8-19)18-17(24)25/h2,4,12-13,18H,1,3,5-10H2,(H,24,25)/t13-/m1/s1.
What are the key properties of [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid?
[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 346.39 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68598287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).